N-[[1-(2-benzylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide

C35H45ClN4O2 — CID 91170788

IUPACN-[[1-(2-benzylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide
SMILESCCC(Cc1ccccc1)CN1CCC(CNC(=O)c2ccc3cc(Cl)ccc3c2)NC(CCN2CCCCC2)C1=O
InChIInChI=1S/C35H45ClN4O2/c1-2-26(21-27-9-5-3-6-10-27)25-40-20-15-32(38-33(35(40)42)16-19-39-17-7-4-8-18-39)24-37-34(41)30-12-11-29-23-31(36)14-13-28(29)22-30/h3,5-6,9-14,22-23,26,32-33,38H,2,4,7-8,15-21,24-25H2,1H3,(H,37,41)
InChIKeyVXRSEKHUSPRUGV-UHFFFAOYSA-N
MW589.22 g/mol
LogP5.93
Rot. Bonds11

About N-[[1-(2-benzylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide

N-[[1-(2-benzylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide (PubChem CID 91170788) has the molecular formula C35H45ClN4O2 and a molecular weight of 589.22 g/mol. Its IUPAC name is N-[[1-(2-benzylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[[1-(2-benzylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide
PubChem CID91170788
Molecular FormulaC35H45ClN4O2
Molecular Weight589.22 g/mol
Exact Mass588.32
IUPAC NameN-[[1-(2-benzylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide
SMILESCCC(Cc1ccccc1)CN1CCC(CNC(=O)c2ccc3cc(Cl)ccc3c2)NC(CCN2CCCCC2)C1=O
InChIInChI=1S/C35H45ClN4O2/c1-2-26(21-27-9-5-3-6-10-27)25-40-20-15-32(38-33(35(40)42)16-19-39-17-7-4-8-18-39)24-37-34(41)30-12-11-29-23-31(36)14-13-28(29)22-30/h3,5-6,9-14,22-23,26,32-33,38H,2,4,7-8,15-21,24-25H2,1H3,(H,37,41)
InChIKeyVXRSEKHUSPRUGV-UHFFFAOYSA-N
XLogP5.93
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.22
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[[1-(2-benzylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide with MolForge

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Related Compounds

6-chloro-N-[[(3R,5S)-2-oxo-1-[(2R)-2-phenylbutyl]-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;6-chloro-N-[[(3R,5R)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
CID 161313306
6-chloro-N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
CID 46897153
6-chloro-N-[[(3S,5S)-2-oxo-1-[(2S)-2-phenylbutyl]-3-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
CID 46897348
N-[[(3R,5S)-1-butyl-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide
CID 70969314
6-chloro-N-[[(3S,5S)-2-oxo-1-(2-phenylbutyl)-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;6-chloro-N-[[2-oxo-1-(2-phenylbutyl)-3-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
CID 87563461
N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-1-(2,2-diphenylethyl)-2-oxo-3-(2-pyrrolidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
CID 87524447
6-chloro-N-[[(3R,5R)-3-(2-cyclohexylethyl)-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
CID 127054305
3,4-dichloro-N-[[(3S,5S)-2-oxo-1-(2-phenylbutyl)-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide
CID 67371747
6-chloro-N-[[(3S,5S)-3-(2-methoxyethyl)-2-oxo-1-(2-phenylbutyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
CID 68632940
3-(4-chlorophenyl)-N-[[(3S,5S)-1-(2-ethylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide;3,4-dichloro-N-[[(3S,5S)-1-(2-ethylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide
CID 173104325
6-chloro-N-[[(3S,5S)-2-oxo-1-(2-phenylbutyl)-3-[2-(propan-2-ylcarbamoylamino)ethyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
CID 67371089
N-[[(3R,5R)-3-butan-2-yl-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide
CID 127054312

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-benzylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide?
The IUPAC name of N-[[1-(2-benzylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide (CID 91170788) is N-[[1-(2-benzylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide.
What is the SMILES notation for N-[[1-(2-benzylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide?
The canonical SMILES for N-[[1-(2-benzylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide is CCC(Cc1ccccc1)CN1CCC(CNC(=O)c2ccc3cc(Cl)ccc3c2)NC(CCN2CCCCC2)C1=O.
What is the InChIKey of N-[[1-(2-benzylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide?
The InChIKey is VXRSEKHUSPRUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45ClN4O2/c1-2-26(21-27-9-5-3-6-10-27)25-40-20-15-32(38-33(35(40)42)16-19-39-17-7-4-8-18-39)24-37-34(41)30-12-11-29-23-31(36)14-13-28(29)22-30/h3,5-6,9-14,22-23,26,32-33,38H,2,4,7-8,15-21,24-25H2,1H3,(H,37,41).
What are the key properties of N-[[1-(2-benzylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide?
N-[[1-(2-benzylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide has a molecular weight of 589.22 g/mol, XLogP of 5.93, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-benzylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]-6-chloronaphthalene-2-carboxamide is sourced from PubChem (CID 91170788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).